N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 416315
• 分子式: C22H28N8O
• 平均质量: 420.51072
• 单一同位素质量: 420.23860756
• SMILES: c1(n(nnn1)CCCC(=O)N(C(c1ncncc1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N8O/c1-17(20-9-11-23-16-24-20)28(2)22(31)8-5-12-30-21(25-26-27-30)15-29-13-10-18-6-3-4-7-19(18)14-29/h3-4,6-7,9,11,16-17H,5,8,10,12-15H2,1-2H3
• InChIKey: IWOVTZNAJOQHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]butanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.22728315
• LogD (pH = 7.4): 1.0970118
• Log P: 1.2269022
• 摩尔折射率: 131.7297 cm^3
• 极化性: 44.97794 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.99
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8